1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride

C12H17BrCl2F2N2 — CID 171274621

IUPAC1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC[C@@H](c1ccc(F)c(Br)c1)N1CCNCC1
InChIInChI=1S/C12H15BrF2N2.2ClH/c13-10-7-9(1-2-11(10)15)12(8-14)17-5-3-16-4-6-17;;/h1-2,7,12,16H,3-6,8H2;2*1H/t12-;;/m0../s1
InChIKeyOKOYKCJTPUIOLN-LTCKWSDVSA-N
MW378.09 g/mol
LogP3.35
Rot. Bonds3

About 1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride

1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride (PubChem CID 171274621) has the molecular formula C12H17BrCl2F2N2 and a molecular weight of 378.09 g/mol. Its IUPAC name is 1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
PubChem CID171274621
Molecular FormulaC12H17BrCl2F2N2
Molecular Weight378.09 g/mol
Exact Mass375.99
IUPAC Name1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC[C@@H](c1ccc(F)c(Br)c1)N1CCNCC1
InChIInChI=1S/C12H15BrF2N2.2ClH/c13-10-7-9(1-2-11(10)15)12(8-14)17-5-3-16-4-6-17;;/h1-2,7,12,16H,3-6,8H2;2*1H/t12-;;/m0../s1
InChIKeyOKOYKCJTPUIOLN-LTCKWSDVSA-N
XLogP3.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.09
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(3,4-dibromophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171296260
1-[(1S)-1-(3-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171163329
1-[(1R)-1-(3-bromo-4-fluorophenyl)but-3-enyl]piperazine
CID 171168658
(3S)-3-(3-bromo-4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174200
1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-cyclopropylethyl]piperazine;dihydrochloride
CID 171287262
1-[(1S)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171163352
1-[(1R)-1-(3-bromo-4-methylphenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182457
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171274950
1-[(1R)-1-(3-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine
CID 171182448
1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]piperazine;hydrochloride
CID 171168635
1-[(1S)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171288465
1-[(1S)-1-(4-bromo-3-fluorophenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171163574

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride (CID 171274621) is 1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride is Cl.Cl.FC[C@@H](c1ccc(F)c(Br)c1)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride?
The InChIKey is OKOYKCJTPUIOLN-LTCKWSDVSA-N. The full InChI is InChI=1S/C12H15BrF2N2.2ClH/c13-10-7-9(1-2-11(10)15)12(8-14)17-5-3-16-4-6-17;;/h1-2,7,12,16H,3-6,8H2;2*1H/t12-;;/m0../s1.
What are the key properties of 1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride?
1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride has a molecular weight of 378.09 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171274621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).